6G2S

Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside

Summary for 6G2S

DescriptorType 1 fimbrin D-mannose specific adhesin, (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol, SULFATE ION, ... (4 entities in total)
Functional Keywordstype i pilus, catch-bond, cell adhesion, lectin, upec, infection, mannose
Biological sourceEscherichia coli (strain K12)
Total number of polymer chains9
Total molecular weight156916.72
Authors
Jakob, R.P.,Schoenemann, W.,Cramer, J.,Muehlethaler, T.,Daetwyler, P.,Zihlmann, P.,Fiege, B.,Sager, C.P.,Smiesko, M.,Rabbani, S.,Eris, D.,Schwardt, O.,Maier, T.,Ernst, B. (deposition date: 2018-03-23, release date: 2019-03-20, Last modification date: 2019-04-17)
Primary citation
Schonemann, W.,Cramer, J.,Muhlethaler, T.,Fiege, B.,Silbermann, M.,Rabbani, S.,Datwyler, P.,Zihlmann, P.,Jakob, R.P.,Sager, C.P.,Smiesko, M.,Schwardt, O.,Maier, T.,Ernst, B.
Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14:749-757, 2019
PubMed: 30710416 (PDB entries with the same primary citation)
DOI: 10.1002/cmdc.201900051
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2222 0.2% 0.5% 3.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6g2s
no rotation
Molmil generated image of 6g2s
rotated about x axis by 90°
Molmil generated image of 6g2s
rotated about y axis by 90°

More Biological unit images

Molmil generated image of 6g2s
no rotation
Molmil generated image of 6g2s
rotated about x axis by 90°
Molmil generated image of 6g2s
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6g2s.pdb1.gz [78.38 KB])
Coordinate files for Biological unit (6g2s.pdb2.gz [78.65 KB])
Coordinate files for Biological unit (6g2s.pdb3.gz [79.3 KB])
Coordinate files for Biological unit (6g2s.pdb4.gz [79.13 KB])
Coordinate files for Biological unit (6g2s.pdb5.gz [78.71 KB])
Coordinate files for Biological unit (6g2s.pdb6.gz [79.55 KB])
Coordinate files for Biological unit (6g2s.pdb7.gz [78.48 KB])
Coordinate files for Biological unit (6g2s.pdb8.gz [78.96 KB])
Coordinate files for Biological unit (6g2s.pdb9.gz [78.17 KB])